============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 7 1.000 2.741 -2.274 0.989 -99.200 -91.000 HIS 13 0.900 1.190 8.799 -17.558 -99.200 -91.000 TYR 30 0.840 0.457 -6.647 10.987 -99.200 -91.000 TYR 47 0.840 3.822 -2.804 7.876 -99.200 -91.000 TYR 69 0.840 -4.555 0.045 -9.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga7A18 ASN 1 HA -0.03 -0.01 0.15 -0.75 4.76 4.11 2ga7A18 ASN 1 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 2ga7A18 ASN 1 HB3 -0.03 -0.02 -0.03 -0.04 2.79 2.67 2ga7A18 ASN 1 HD21 -0.05 0.03 0.18 -0.04 7.03 7.16 2ga7A18 ASN 1 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 2ga7A18 ASP 2 H -0.04 0.21 0.09 -0.55 8.40 8.11 2ga7A18 ASP 2 HA -0.10 0.01 0.49 -0.75 4.63 4.29 2ga7A18 ASP 2 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 2ga7A18 ASP 2 HB3 -0.06 -0.04 0.08 -0.04 2.70 2.64 2ga7A18 SER 3 H -0.25 0.49 0.42 -0.55 8.46 8.57 2ga7A18 SER 3 HA -0.18 0.13 0.69 -0.75 4.49 4.38 2ga7A18 SER 3 HB2 -0.36 -0.11 0.34 -0.04 3.95 3.77 2ga7A18 SER 3 HB3 -0.83 -0.06 -0.12 -0.04 3.93 2.87 2ga7A18 THR 4 H -0.16 0.20 0.21 -0.55 8.28 7.98 2ga7A18 THR 4 HA 0.12 0.28 0.98 -0.75 4.39 5.02 2ga7A18 THR 4 HB 0.00 -0.05 -0.02 -0.04 4.32 4.21 2ga7A18 THR 4 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 2ga7A18 ALA 5 H 0.27 0.53 0.34 -0.55 8.40 9.00 2ga7A18 ALA 5 HA 0.05 0.12 0.58 -0.75 4.34 4.33 2ga7A18 ALA 5 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 2ga7A18 THR 6 H -0.08 0.31 0.28 -0.55 8.28 8.25 2ga7A18 THR 6 HA 0.13 0.25 0.81 -0.75 4.39 4.83 2ga7A18 THR 6 HB -0.04 -0.04 0.09 -0.04 4.32 4.30 2ga7A18 THR 6 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.99 2ga7A18 PHE 7 H 0.29 0.69 0.25 -0.55 8.34 9.02 2ga7A18 PHE 7 HA -0.01 0.17 0.86 -0.75 4.62 4.88 2ga7A18 PHE 7 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.17 2ga7A18 PHE 7 HB3 -0.02 -0.01 -0.10 -0.04 3.06 2.90 2ga7A18 PHE 7 HD2 -0.03 0.09 -0.21 -0.04 7.28 7.09 2ga7A18 PHE 7 HE2 -0.10 -0.05 -0.19 -0.04 7.38 7.00 2ga7A18 PHE 7 HZ -0.21 0.11 -0.21 -0.04 7.32 6.98 2ga7A18 ILE 8 H 0.01 0.78 0.21 -0.55 8.25 8.70 2ga7A18 ILE 8 HA 0.01 0.29 0.81 -0.75 4.18 4.53 2ga7A18 ILE 8 HB -0.01 0.09 0.25 -0.04 1.89 2.17 2ga7A18 ILE 8 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 2ga7A18 ILE 8 HG13 -0.02 0.00 -0.07 -0.04 1.21 1.09 2ga7A18 ILE 8 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2ga7A18 ILE 8 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 2ga7A18 ILE 9 H -0.01 0.72 0.33 -0.55 8.25 8.74 2ga7A18 ILE 9 HA -0.01 0.00 0.32 -0.75 4.18 3.74 2ga7A18 ILE 9 HB -0.12 0.06 0.23 -0.04 1.89 2.02 2ga7A18 ILE 9 HG12 -0.00 -0.03 -0.14 -0.04 1.49 1.28 2ga7A18 ILE 9 HG13 0.02 0.12 -0.15 -0.04 1.21 1.16 2ga7A18 ILE 9 HG23 -0.35 -0.04 -0.06 -0.04 0.93 0.44 2ga7A18 ILE 9 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.73 2ga7A18 ASP 10 H 0.00 0.34 -0.04 -0.55 8.40 8.15 2ga7A18 ASP 10 HA -0.03 0.13 0.43 -0.75 4.63 4.40 2ga7A18 ASP 10 HB2 0.01 0.17 0.15 -0.04 2.71 3.00 2ga7A18 ASP 10 HB3 0.01 0.03 0.22 -0.04 2.70 2.92 2ga7A18 GLY 11 H -0.09 0.24 -0.80 -0.55 8.43 7.23 2ga7A18 GLY 11 HA2 0.17 0.25 0.19 -0.51 4.01 4.10 2ga7A18 GLY 11 HA3 0.03 -0.13 0.21 -0.51 4.01 3.61 2ga7A18 MET 12 H -0.03 0.02 0.08 -0.55 8.47 7.98 2ga7A18 MET 12 HA 0.09 0.15 0.66 -0.75 4.52 4.66 2ga7A18 MET 12 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 2ga7A18 MET 12 HB3 0.08 -0.17 0.18 -0.04 2.03 2.08 2ga7A18 MET 12 HG2 0.12 0.04 0.05 -0.04 2.63 2.80 2ga7A18 MET 12 HG3 0.27 -0.03 -0.07 -0.04 2.56 2.69 2ga7A18 MET 12 HE3 0.07 -0.01 0.04 -0.04 2.10 2.16 2ga7A18 HIS 13 H 0.13 0.04 0.16 -0.55 8.41 8.19 2ga7A18 HIS 13 HA 0.00 0.17 0.56 -0.75 4.63 4.61 2ga7A18 HIS 13 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 2ga7A18 HIS 13 HB3 0.01 -0.06 0.10 -0.04 3.20 3.21 2ga7A18 HIS 13 HD2 0.00 -0.03 -0.19 -0.04 6.97 6.71 2ga7A18 HIS 13 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2ga7A18 CYS 14 H 0.10 -0.01 0.04 -0.55 8.50 8.08 2ga7A18 CYS 14 HA 0.03 0.19 0.76 -0.75 4.58 4.81 2ga7A18 CYS 14 HB2 0.03 -0.04 0.12 -0.04 2.97 3.04 2ga7A18 CYS 14 HB3 0.06 0.06 0.13 -0.04 2.97 3.18 2ga7A18 LYS 15 H -0.03 0.30 0.18 -0.55 8.42 8.32 2ga7A18 LYS 15 HA -0.10 0.09 0.76 -0.75 4.32 4.32 2ga7A18 LYS 15 HB2 -0.06 0.26 -0.15 -0.04 1.87 1.87 2ga7A18 LYS 15 HB3 -0.08 -0.08 0.19 -0.04 1.79 1.78 2ga7A18 LYS 15 HG2 -0.12 -0.02 0.04 -0.04 1.46 1.32 2ga7A18 LYS 15 HG3 -0.10 0.12 -0.33 -0.04 1.46 1.10 2ga7A18 LYS 15 HD2 -0.08 -0.19 -0.44 -0.04 1.69 0.94 2ga7A18 LYS 15 HD3 -0.10 0.04 -0.13 -0.04 1.68 1.46 2ga7A18 LYS 15 HE2 -0.16 -0.11 -0.05 -0.04 2.99 2.63 2ga7A18 LYS 15 HE3 -0.15 0.16 -0.30 -0.04 2.99 2.66 2ga7A18 SER 16 H -0.02 0.06 -0.15 -0.55 8.46 7.81 2ga7A18 SER 16 HA -0.01 0.04 0.37 -0.75 4.49 4.12 2ga7A18 SER 16 HB2 0.01 0.05 -0.00 -0.04 3.95 3.96 2ga7A18 SER 16 HB3 0.00 0.05 0.10 -0.04 3.93 4.03 2ga7A18 CYS 17 H -0.04 0.12 -0.53 -0.55 8.50 7.51 2ga7A18 CYS 17 HA 0.04 0.07 0.32 -0.75 4.58 4.24 2ga7A18 CYS 17 HB2 -0.25 0.10 -0.10 -0.04 2.97 2.67 2ga7A18 CYS 17 HB3 -0.14 0.06 -0.00 -0.04 2.97 2.84 2ga7A18 VAL 18 H -0.07 0.60 -0.35 -0.55 8.24 7.87 2ga7A18 VAL 18 HA -0.05 0.02 0.35 -0.75 4.13 3.69 2ga7A18 VAL 18 HB -0.03 -0.11 -0.13 -0.04 2.12 1.81 2ga7A18 VAL 18 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.88 2ga7A18 VAL 18 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.66 2ga7A18 SER 19 H -0.01 0.62 -0.17 -0.55 8.46 8.35 2ga7A18 SER 19 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2ga7A18 SER 19 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 2ga7A18 SER 19 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 2ga7A18 ASN 20 H 0.01 0.22 -0.15 -0.55 8.53 8.06 2ga7A18 ASN 20 HA 0.01 0.05 0.42 -0.75 4.76 4.48 2ga7A18 ASN 20 HB2 0.02 -0.03 0.09 -0.04 2.88 2.92 2ga7A18 ASN 20 HB3 0.04 0.08 0.17 -0.04 2.79 3.03 2ga7A18 ASN 20 HD21 0.11 0.12 0.03 -0.04 7.03 7.24 2ga7A18 ASN 20 HD22 0.10 0.02 -0.06 -0.04 7.74 7.76 2ga7A18 ILE 21 H 0.01 0.30 -0.31 -0.55 8.25 7.69 2ga7A18 ILE 21 HA -0.01 0.16 0.63 -0.75 4.18 4.20 2ga7A18 ILE 21 HB -0.03 0.02 0.03 -0.04 1.89 1.87 2ga7A18 ILE 21 HG12 0.07 0.19 -0.01 -0.04 1.49 1.70 2ga7A18 ILE 21 HG13 0.07 0.00 -0.08 -0.04 1.21 1.16 2ga7A18 ILE 21 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.57 2ga7A18 ILE 21 HD13 0.03 -0.05 -0.17 -0.04 0.88 0.65 2ga7A18 GLU 22 H -0.02 0.48 -0.04 -0.55 8.60 8.48 2ga7A18 GLU 22 HA -0.04 -0.03 0.20 -0.75 4.29 3.67 2ga7A18 GLU 22 HB2 -0.02 -0.09 0.06 -0.04 2.09 1.99 2ga7A18 GLU 22 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 2ga7A18 GLU 22 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 2ga7A18 GLU 22 HG3 -0.01 0.19 0.19 -0.04 2.34 2.67 2ga7A18 SER 23 H -0.01 0.36 -0.09 -0.55 8.46 8.18 2ga7A18 SER 23 HA -0.01 0.04 0.19 -0.75 4.49 3.95 2ga7A18 SER 23 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 2ga7A18 SER 23 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2ga7A18 THR 24 H -0.02 0.23 -0.61 -0.55 8.28 7.33 2ga7A18 THR 24 HA -0.02 0.08 0.53 -0.75 4.39 4.22 2ga7A18 THR 24 HB -0.04 0.15 0.17 -0.04 4.32 4.55 2ga7A18 THR 24 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 2ga7A18 LEU 25 H -0.06 0.53 0.01 -0.55 8.37 8.30 2ga7A18 LEU 25 HA -0.10 -0.03 0.37 -0.75 4.35 3.82 2ga7A18 LEU 25 HB2 -0.08 0.13 0.11 -0.04 1.64 1.76 2ga7A18 LEU 25 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.39 2ga7A18 LEU 25 HG -0.13 0.13 -0.02 -0.04 1.64 1.57 2ga7A18 LEU 25 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.54 2ga7A18 LEU 25 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.45 2ga7A18 SER 26 H -0.03 0.50 -0.34 -0.55 8.46 8.04 2ga7A18 SER 26 HA 0.00 -0.04 0.21 -0.75 4.49 3.91 2ga7A18 SER 26 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 2ga7A18 SER 26 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2ga7A18 ALA 27 H -0.02 0.38 -0.50 -0.55 8.40 7.71 2ga7A18 ALA 27 HA 0.01 0.17 0.77 -0.75 4.34 4.53 2ga7A18 ALA 27 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.32 2ga7A18 LEU 28 H -0.02 0.21 0.00 -0.55 8.37 8.02 2ga7A18 LEU 28 HA -0.04 0.05 0.26 -0.75 4.35 3.87 2ga7A18 LEU 28 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 2ga7A18 LEU 28 HB3 -0.06 -0.05 -0.14 -0.04 1.64 1.35 2ga7A18 LEU 28 HG -0.06 0.19 -0.05 -0.04 1.64 1.68 2ga7A18 LEU 28 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.73 2ga7A18 LEU 28 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2ga7A18 GLN 29 H 0.00 0.13 -0.15 -0.55 8.47 7.91 2ga7A18 GLN 29 HA -0.08 0.18 0.58 -0.75 4.36 4.28 2ga7A18 GLN 29 HB2 -0.33 -0.02 -0.05 -0.04 2.15 1.71 2ga7A18 GLN 29 HB3 -0.52 -0.08 0.15 -0.04 2.02 1.53 2ga7A18 GLN 29 HG2 -0.16 0.12 0.02 -0.04 2.40 2.33 2ga7A18 GLN 29 HG3 -0.13 -0.02 -0.56 -0.04 2.39 1.63 2ga7A18 GLN 29 HE21 -0.11 0.06 -0.02 -0.04 6.97 6.86 2ga7A18 GLN 29 HE22 -0.12 -0.04 -0.02 -0.04 7.69 7.47 2ga7A18 TYR 30 H -0.32 0.12 0.07 -0.55 8.29 7.62 2ga7A18 TYR 30 HA 0.04 0.15 0.39 -0.75 4.56 4.39 2ga7A18 TYR 30 HB2 0.05 0.00 0.21 -0.04 3.06 3.28 2ga7A18 TYR 30 HB3 0.04 0.05 0.14 -0.04 2.98 3.18 2ga7A18 TYR 30 HD2 0.11 0.04 -0.13 -0.04 7.15 7.13 2ga7A18 TYR 30 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.87 2ga7A18 VAL 31 H 0.17 0.75 0.08 -0.55 8.24 8.69 2ga7A18 VAL 31 HA 0.23 0.07 0.99 -0.75 4.13 4.66 2ga7A18 VAL 31 HB 0.15 -0.06 0.01 -0.04 2.12 2.18 2ga7A18 VAL 31 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 2ga7A18 VAL 31 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 2ga7A18 SER 32 H 0.10 0.53 0.28 -0.55 8.46 8.82 2ga7A18 SER 32 HA 0.04 0.16 0.78 -0.75 4.49 4.72 2ga7A18 SER 32 HB2 0.03 -0.03 -0.07 -0.04 3.95 3.84 2ga7A18 SER 32 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2ga7A18 SER 33 H 0.07 0.34 0.31 -0.55 8.46 8.63 2ga7A18 SER 33 HA 0.03 0.14 0.58 -0.75 4.49 4.49 2ga7A18 SER 33 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 2ga7A18 SER 33 HB3 0.03 0.01 -0.35 -0.04 3.93 3.59 2ga7A18 ILE 34 H 0.03 0.33 0.20 -0.55 8.25 8.26 2ga7A18 ILE 34 HA 0.03 0.13 0.89 -0.75 4.18 4.47 2ga7A18 ILE 34 HB 0.01 0.06 -0.28 -0.04 1.89 1.64 2ga7A18 ILE 34 HG12 -0.02 0.04 0.03 -0.04 1.49 1.50 2ga7A18 ILE 34 HG13 -0.02 0.04 -0.14 -0.04 1.21 1.04 2ga7A18 ILE 34 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 2ga7A18 ILE 34 HD13 -0.02 -0.05 -0.00 -0.04 0.88 0.77 2ga7A18 VAL 35 H 0.02 0.67 0.19 -0.55 8.24 8.58 2ga7A18 VAL 35 HA 0.01 0.14 0.80 -0.75 4.13 4.33 2ga7A18 VAL 35 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 2ga7A18 VAL 35 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 2ga7A18 VAL 35 HG23 0.04 0.04 -0.56 -0.04 0.95 0.44 2ga7A18 VAL 36 H 0.00 0.12 0.09 -0.55 8.24 7.91 2ga7A18 VAL 36 HA 0.00 0.04 0.81 -0.75 4.13 4.23 2ga7A18 VAL 36 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2ga7A18 VAL 36 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.58 2ga7A18 VAL 36 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 2ga7A18 SER 37 H -0.00 0.62 0.32 -0.55 8.46 8.86 2ga7A18 SER 37 HA -0.00 0.07 0.73 -0.75 4.49 4.54 2ga7A18 SER 37 HB2 0.00 0.17 0.13 -0.04 3.95 4.21 2ga7A18 SER 37 HB3 -0.01 -0.19 -0.02 -0.04 3.93 3.67 2ga7A18 LEU 38 H -0.01 0.06 0.13 -0.55 8.37 8.00 2ga7A18 LEU 38 HA -0.03 0.31 0.50 -0.75 4.35 4.38 2ga7A18 LEU 38 HB2 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2ga7A18 LEU 38 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.48 2ga7A18 LEU 38 HG -0.01 -0.06 -0.04 -0.04 1.64 1.50 2ga7A18 LEU 38 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2ga7A18 LEU 38 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 2ga7A18 GLU 39 H -0.01 -0.06 0.13 -0.55 8.60 8.11 2ga7A18 GLU 39 HA -0.01 0.07 0.63 -0.75 4.29 4.23 2ga7A18 GLU 39 HB2 -0.01 0.07 0.09 -0.04 2.09 2.21 2ga7A18 GLU 39 HB3 -0.00 -0.00 0.15 -0.04 1.99 2.09 2ga7A18 GLU 39 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 2ga7A18 GLU 39 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 2ga7A18 ASN 40 H -0.02 -0.09 -0.12 -0.55 8.53 7.76 2ga7A18 ASN 40 HA -0.04 0.22 0.59 -0.75 4.76 4.78 2ga7A18 ASN 40 HB2 -0.02 -0.00 0.05 -0.04 2.88 2.87 2ga7A18 ASN 40 HB3 -0.02 -0.05 -0.03 -0.04 2.79 2.66 2ga7A18 ASN 40 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2ga7A18 ASN 40 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 2ga7A18 ARG 41 H -0.03 0.12 0.03 -0.55 8.46 8.03 2ga7A18 ARG 41 HA -0.06 0.26 0.76 -0.75 4.34 4.55 2ga7A18 ARG 41 HB2 -0.04 -0.27 0.12 -0.04 1.90 1.67 2ga7A18 ARG 41 HB3 -0.07 0.27 0.05 -0.04 1.80 2.01 2ga7A18 ARG 41 HG2 -0.05 0.00 -0.04 -0.04 1.67 1.55 2ga7A18 ARG 41 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.48 2ga7A18 ARG 41 HD2 -0.03 -0.12 -0.49 -0.04 3.22 2.53 2ga7A18 ARG 41 HD3 -0.06 0.18 -0.16 -0.04 3.22 3.14 2ga7A18 SER 42 H -0.02 0.13 -0.38 -0.55 8.46 7.64 2ga7A18 SER 42 HA 0.02 0.18 0.66 -0.75 4.49 4.60 2ga7A18 SER 42 HB2 0.02 0.05 -0.08 -0.04 3.95 3.90 2ga7A18 SER 42 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 2ga7A18 ALA 43 H 0.07 0.66 0.34 -0.55 8.40 8.92 2ga7A18 ALA 43 HA 0.02 0.02 0.89 -0.75 4.34 4.51 2ga7A18 ALA 43 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2ga7A18 ILE 44 H 0.04 0.43 0.02 -0.55 8.25 8.19 2ga7A18 ILE 44 HA 0.15 0.29 1.08 -0.75 4.18 4.95 2ga7A18 ILE 44 HB 0.05 0.18 0.14 -0.04 1.89 2.21 2ga7A18 ILE 44 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.40 2ga7A18 ILE 44 HG13 0.05 -0.08 -0.30 -0.04 1.21 0.84 2ga7A18 ILE 44 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 2ga7A18 ILE 44 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 2ga7A18 VAL 45 H 0.18 0.64 0.33 -0.55 8.24 8.83 2ga7A18 VAL 45 HA 0.08 0.07 0.76 -0.75 4.13 4.29 2ga7A18 VAL 45 HB 0.08 -0.05 -0.09 -0.04 2.12 2.01 2ga7A18 VAL 45 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 2ga7A18 VAL 45 HG23 -0.10 -0.01 -0.35 -0.04 0.95 0.44 2ga7A18 VAL 46 H 0.13 0.74 0.25 -0.55 8.24 8.82 2ga7A18 VAL 46 HA 0.14 0.35 0.98 -0.75 4.13 4.85 2ga7A18 VAL 46 HB 0.06 -0.12 0.09 -0.04 2.12 2.12 2ga7A18 VAL 46 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.87 2ga7A18 VAL 46 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2ga7A18 TYR 47 H -0.17 0.61 0.19 -0.55 8.29 8.37 2ga7A18 TYR 47 HA 0.00 0.15 0.84 -0.75 4.56 4.80 2ga7A18 TYR 47 HB2 0.08 -0.00 -0.08 -0.04 3.06 3.02 2ga7A18 TYR 47 HB3 0.07 0.06 -0.41 -0.04 2.98 2.66 2ga7A18 TYR 47 HD2 -0.13 0.00 -0.40 -0.04 7.15 6.58 2ga7A18 TYR 47 HE2 0.04 -0.04 -0.30 -0.04 6.85 6.51 2ga7A18 ASN 48 H -0.47 0.29 0.18 -0.55 8.53 7.99 2ga7A18 ASN 48 HA -0.40 0.12 0.91 -0.75 4.76 4.64 2ga7A18 ASN 48 HB2 -0.25 0.06 0.11 -0.04 2.88 2.77 2ga7A18 ASN 48 HB3 -0.95 -0.06 0.10 -0.04 2.79 1.84 2ga7A18 ASN 48 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 2ga7A18 ASN 48 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.65 2ga7A18 ALA 49 H -0.34 0.34 0.20 -0.55 8.40 8.05 2ga7A18 ALA 49 HA -0.13 -0.02 0.27 -0.75 4.34 3.71 2ga7A18 ALA 49 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 2ga7A18 SER 50 H -0.04 0.09 -0.05 -0.55 8.46 7.91 2ga7A18 SER 50 HA -0.04 0.11 0.50 -0.75 4.49 4.30 2ga7A18 SER 50 HB2 -0.04 -0.12 -0.10 -0.04 3.95 3.64 2ga7A18 SER 50 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 2ga7A18 SER 51 H -0.01 0.17 -0.03 -0.55 8.46 8.05 2ga7A18 SER 51 HA 0.01 0.20 0.86 -0.75 4.49 4.81 2ga7A18 SER 51 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2ga7A18 SER 51 HB3 0.00 0.05 -0.13 -0.04 3.93 3.81 2ga7A18 VAL 52 H 0.04 0.36 0.08 -0.55 8.24 8.17 2ga7A18 VAL 52 HA 0.07 0.11 0.53 -0.75 4.13 4.09 2ga7A18 VAL 52 HB 0.10 0.11 -0.31 -0.04 2.12 1.98 2ga7A18 VAL 52 HG13 0.08 -0.04 -0.28 -0.04 0.97 0.69 2ga7A18 VAL 52 HG23 0.22 0.03 0.03 -0.04 0.95 1.19 2ga7A18 THR 53 H 0.11 0.19 0.09 -0.55 8.28 8.12 2ga7A18 THR 53 HA 0.08 0.20 0.75 -0.75 4.39 4.66 2ga7A18 THR 53 HB 0.07 -0.07 0.02 -0.04 4.32 4.30 2ga7A18 THR 53 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 2ga7A18 PRO 54 HA 0.31 0.16 0.33 -0.51 4.44 4.73 2ga7A18 PRO 54 HB2 0.22 0.05 -0.10 -0.04 2.28 2.40 2ga7A18 PRO 54 HB3 0.34 0.06 -0.03 -0.04 2.02 2.35 2ga7A18 PRO 54 HG2 0.06 0.01 -0.06 -0.04 2.03 2.00 2ga7A18 PRO 54 HG3 0.09 0.09 -0.10 -0.04 2.03 2.06 2ga7A18 PRO 54 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 2ga7A18 PRO 54 HD3 0.10 0.36 0.11 -0.04 3.65 4.17 2ga7A18 GLU 55 H 0.11 0.17 -0.32 -0.55 8.60 8.01 2ga7A18 GLU 55 HA 0.29 0.06 0.32 -0.75 4.29 4.21 2ga7A18 GLU 55 HB2 0.11 0.01 0.10 -0.04 2.09 2.27 2ga7A18 GLU 55 HB3 0.07 0.06 0.03 -0.04 1.99 2.11 2ga7A18 GLU 55 HG2 0.04 0.08 -0.01 -0.04 2.34 2.41 2ga7A18 GLU 55 HG3 0.07 -0.07 -0.04 -0.04 2.34 2.25 2ga7A18 SER 56 H 0.12 0.26 -0.85 -0.55 8.46 7.44 2ga7A18 SER 56 HA 0.03 0.05 0.39 -0.75 4.49 4.20 2ga7A18 SER 56 HB2 0.09 0.18 0.09 -0.04 3.95 4.27 2ga7A18 SER 56 HB3 0.07 0.01 -0.03 -0.04 3.93 3.95 2ga7A18 LEU 57 H 0.01 0.40 -0.22 -0.55 8.37 8.01 2ga7A18 LEU 57 HA -0.18 0.08 0.39 -0.75 4.35 3.90 2ga7A18 LEU 57 HB2 -0.24 0.12 0.03 -0.04 1.64 1.50 2ga7A18 LEU 57 HB3 -0.80 -0.01 -0.11 -0.04 1.64 0.67 2ga7A18 LEU 57 HG -0.24 0.03 -0.04 -0.04 1.64 1.35 2ga7A18 LEU 57 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2ga7A18 LEU 57 HD23 -0.63 0.01 -0.15 -0.04 0.89 0.08 2ga7A18 ARG 58 H 0.09 0.19 -0.41 -0.55 8.46 7.77 2ga7A18 ARG 58 HA 0.01 0.01 0.22 -0.75 4.34 3.83 2ga7A18 ARG 58 HB2 0.35 -0.08 0.10 -0.04 1.90 2.23 2ga7A18 ARG 58 HB3 0.12 0.15 0.09 -0.04 1.80 2.11 2ga7A18 ARG 58 HG2 0.12 -0.06 -0.04 -0.04 1.67 1.64 2ga7A18 ARG 58 HG3 0.30 -0.05 -0.03 -0.04 1.67 1.85 2ga7A18 ARG 58 HD2 0.10 0.22 -0.00 -0.04 3.22 3.50 2ga7A18 ARG 58 HD3 0.11 -0.06 0.00 -0.04 3.22 3.23 2ga7A18 LYS 59 H 0.00 0.34 -0.35 -0.55 8.42 7.86 2ga7A18 LYS 59 HA 0.01 -0.03 0.26 -0.75 4.32 3.81 2ga7A18 LYS 59 HB2 -0.02 0.24 0.07 -0.04 1.87 2.11 2ga7A18 LYS 59 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 2ga7A18 LYS 59 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2ga7A18 LYS 59 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2ga7A18 LYS 59 HD2 0.03 -0.08 -0.00 -0.04 1.69 1.60 2ga7A18 LYS 59 HD3 0.01 0.12 0.09 -0.04 1.68 1.87 2ga7A18 LYS 59 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2ga7A18 LYS 59 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2ga7A18 ALA 60 H -0.07 0.42 -0.41 -0.55 8.40 7.79 2ga7A18 ALA 60 HA -0.03 0.04 0.35 -0.75 4.34 3.94 2ga7A18 ALA 60 HB3 -0.10 0.02 0.04 -0.04 1.41 1.34 2ga7A18 ILE 61 H -0.04 0.35 -0.17 -0.55 8.25 7.84 2ga7A18 ILE 61 HA 0.10 0.05 0.58 -0.75 4.18 4.15 2ga7A18 ILE 61 HB 0.07 0.16 0.13 -0.04 1.89 2.20 2ga7A18 ILE 61 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 2ga7A18 ILE 61 HG13 -0.02 -0.03 -0.04 -0.04 1.21 1.08 2ga7A18 ILE 61 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.87 2ga7A18 ILE 61 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.53 2ga7A18 GLU 62 H 0.04 0.45 -0.08 -0.55 8.60 8.46 2ga7A18 GLU 62 HA 0.05 0.03 0.16 -0.75 4.29 3.78 2ga7A18 GLU 62 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 2ga7A18 GLU 62 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2ga7A18 GLU 62 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 2ga7A18 GLU 62 HG3 0.06 0.12 -0.08 -0.04 2.34 2.40 2ga7A18 ALA 63 H 0.00 0.75 -0.03 -0.55 8.40 8.58 2ga7A18 ALA 63 HA -0.02 -0.00 0.14 -0.75 4.34 3.70 2ga7A18 ALA 63 HB3 -0.01 0.00 0.07 -0.04 1.41 1.42 2ga7A18 VAL 64 H -0.02 0.25 -0.67 -0.55 8.24 7.26 2ga7A18 VAL 64 HA -0.04 0.14 0.80 -0.75 4.13 4.27 2ga7A18 VAL 64 HB 0.01 0.01 -0.03 -0.04 2.12 2.07 2ga7A18 VAL 64 HG13 0.11 0.02 -0.05 -0.04 0.97 1.00 2ga7A18 VAL 64 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 2ga7A18 SER 65 H -0.17 0.41 -0.13 -0.55 8.46 8.02 2ga7A18 SER 65 HA -0.26 0.10 0.36 -0.75 4.49 3.93 2ga7A18 SER 65 HB2 -2.04 -0.05 0.02 -0.04 3.95 1.84 2ga7A18 SER 65 HB3 -0.84 -0.13 0.15 -0.04 3.93 3.07 2ga7A18 PRO 66 HA -0.05 0.04 0.49 -0.51 4.44 4.41 2ga7A18 PRO 66 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.20 2ga7A18 PRO 66 HB3 -0.03 0.05 0.02 -0.04 2.02 2.01 2ga7A18 PRO 66 HG2 -0.05 -0.00 0.06 -0.04 2.03 2.00 2ga7A18 PRO 66 HG3 -0.04 0.06 0.01 -0.04 2.03 2.02 2ga7A18 PRO 66 HD2 -0.11 0.09 0.05 -0.04 3.68 3.67 2ga7A18 PRO 66 HD3 -0.09 0.18 -0.03 -0.04 3.65 3.67 2ga7A18 GLY 67 H -0.01 0.15 0.11 -0.55 8.43 8.13 2ga7A18 GLY 67 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2ga7A18 GLY 67 HA3 -0.02 0.12 0.49 -0.51 4.01 4.10 2ga7A18 LEU 68 H -0.08 0.26 -0.85 -0.55 8.37 7.15 2ga7A18 LEU 68 HA 0.03 0.15 0.65 -0.75 4.35 4.42 2ga7A18 LEU 68 HB2 -0.13 0.05 -0.07 -0.04 1.64 1.45 2ga7A18 LEU 68 HB3 -0.26 -0.00 0.04 -0.04 1.64 1.37 2ga7A18 LEU 68 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2ga7A18 LEU 68 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2ga7A18 LEU 68 HD23 0.18 -0.03 -0.17 -0.04 0.89 0.83 2ga7A18 TYR 69 H -0.03 0.55 0.09 -0.55 8.29 8.35 2ga7A18 TYR 69 HA 0.01 0.01 0.32 -0.75 4.56 4.15 2ga7A18 TYR 69 HB2 0.01 0.09 0.08 -0.04 3.06 3.19 2ga7A18 TYR 69 HB3 0.01 -0.09 -0.04 -0.04 2.98 2.82 2ga7A18 TYR 69 HD2 0.00 0.07 -0.18 -0.04 7.15 7.00 2ga7A18 TYR 69 HE2 0.00 0.01 -0.07 -0.04 6.85 6.76 2ga7A18 ARG 70 H 0.12 0.43 0.02 -0.55 8.46 8.48 2ga7A18 ARG 70 HA 0.06 0.07 0.24 -0.75 4.34 3.95 2ga7A18 ARG 70 HB2 0.04 -0.06 0.13 -0.04 1.90 1.97 2ga7A18 ARG 70 HB3 0.03 -0.03 0.17 -0.04 1.80 1.94 2ga7A18 ARG 70 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 2ga7A18 ARG 70 HG3 0.05 0.04 -0.11 -0.04 1.67 1.61 2ga7A18 ARG 70 HD2 0.07 0.13 0.03 -0.04 3.22 3.40 2ga7A18 ARG 70 HD3 0.03 -0.04 0.12 -0.04 3.22 3.30 2ga7A18 VAL 71 H 0.09 0.66 -0.06 -0.55 8.24 8.38 2ga7A18 VAL 71 HA 0.04 0.20 0.27 -0.75 4.13 3.90 2ga7A18 VAL 71 HB 0.08 -0.08 -0.16 -0.04 2.12 1.93 2ga7A18 VAL 71 HG13 0.12 0.02 -0.03 -0.04 0.97 1.05 2ga7A18 VAL 71 HG23 0.12 -0.02 -0.52 -0.04 0.95 0.49 2ga7A18 SER 72 H 0.02 0.62 0.36 -0.55 8.46 8.92 2ga7A18 SER 72 HA -0.01 0.09 0.75 -0.75 4.49 4.57 2ga7A18 SER 72 HB2 -0.01 0.00 0.25 -0.04 3.95 4.15 2ga7A18 SER 72 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 2ga7A18 ILE 73 H -0.07 0.19 0.21 -0.55 8.25 8.03 2ga7A18 ILE 73 HA -0.37 0.17 0.71 -0.75 4.18 3.94 2ga7A18 ILE 73 HB -0.16 0.00 0.08 -0.04 1.89 1.77 2ga7A18 ILE 73 HG12 -0.03 0.11 -0.05 -0.04 1.49 1.48 2ga7A18 ILE 73 HG13 -0.02 -0.05 -0.07 -0.04 1.21 1.02 2ga7A18 ILE 73 HG23 -0.72 -0.00 -0.26 -0.04 0.93 -0.10 2ga7A18 ILE 73 HD13 -0.06 -0.02 -0.44 -0.04 0.88 0.32 2ga7A18 THR 74 H -0.29 0.66 0.39 -0.55 8.28 8.48 2ga7A18 THR 74 HA -0.09 0.12 0.86 -0.75 4.39 4.53 2ga7A18 THR 74 HB -0.05 0.01 0.04 -0.04 4.32 4.28 2ga7A18 THR 74 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 2ga7A18 SER 75 H -0.06 0.29 0.17 -0.55 8.46 8.31 2ga7A18 SER 75 HA -0.01 0.09 0.49 -0.75 4.49 4.30 2ga7A18 SER 75 HB2 0.04 0.02 -0.10 -0.04 3.95 3.87 2ga7A18 SER 75 HB3 -0.00 0.16 -0.01 -0.04 3.93 4.04 2ga7A18 GLU 76 H -0.01 0.19 0.11 -0.55 8.60 8.34 2ga7A18 GLU 76 HA -0.01 0.06 0.57 -0.75 4.29 4.15 2ga7A18 GLU 76 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2ga7A18 GLU 76 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 2ga7A18 GLU 76 HG2 -0.02 -0.03 0.16 -0.04 2.34 2.41 2ga7A18 GLU 76 HG3 -0.02 0.02 0.16 -0.04 2.34 2.46 2ga7A18 VAL 77 H -0.01 0.37 0.24 -0.55 8.24 8.30 2ga7A18 VAL 77 HA 0.00 0.10 0.13 -0.75 4.13 3.61 2ga7A18 VAL 77 HB 0.01 0.20 0.21 -0.04 2.12 2.50 2ga7A18 VAL 77 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.83 2ga7A18 VAL 77 HG23 0.02 0.02 0.07 -0.04 0.95 1.01